Computational study on the roles of amino acid residues in the active site formation mechanism of blue-light photoreceptors

HANDLE Open Access

Abstract

To examine the functional roles of the active site methionine (M-site) and glutamic acid (E-site) residues of blue-light photoreceptors, we performed in silico mutation at the M-site in a systematic manner and focused on the hydrogen bonding between the E-site and the substrate: the cyclobutane–pyrimidine dimer (CPD). Fragment molecular orbital calculations with electron correlations demonstrated that substitution of the M-site methionine with either alanine or glutamine always destabilizes the interaction energy between the E-site and the CPD by more than 12.0 kcal/mol, indicating that the methionine and glutamic acid residues cooperatively facilitate the enzymatic reaction in the active site.

Journal

Details 詳細情報について

  • CRID
    1050564285791777792
  • NII Article ID
    120005853265
  • ISSN
    00092614
  • HANDLE
    2433/217083
  • Text Lang
    en
  • Article Type
    journal article
  • Data Source
    • IRDB
    • CiNii Articles

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